A Connection Between Score Matching
A Connection Between Score Matching
Abstract
1 Introduction
This note uncovers an unsuspected link between the score matching technique (Hyväri-
nen, 2005; Hyvärinen, 2008) for learning the parameters of unnormalized density mod-
els over continuous-valued data, and the training of denoising autoencoders (Vincent
et al., 2008, 2010).
Score matching (SM) is an alternative to the maximum likelihood principle suitable
for unnormalized probability density models whose partition function is intractable. Its
relationship to maximum likelihood has been investigated by Lyu (2009) who formally
relates the Fisher divergence that yields score matching and the Kullback-Leibler diver-
gence that yields maximum likelihood. Interestingly, his formal analysis indicates that
score matching searches for parameters that are more robust to small-noise perturba-
tions of the training data (Lyu, 2009). Score matching has also been recast as a special
case under the more general frameworks of generalized score matching (Lyu, 2009;
Marlin et al., 2009) and minimum probability flow (Sohl-Dickstein et al., 2009), allow-
ing generalizations of score matching to discrete distributions (Hyvärinen, 2007b; Lyu,
2009; Sohl-Dickstein et al., 2009). The minimum probability flow paradigm is partic-
ularly interesting as it unifies several recent alternative parameter-estimation methods,
both for continuous and discrete data, under a single unified view1 . Recently, Kingma
and LeCun (2010) investigated a regularized form of score matching which adds a spe-
cific regularization term to the original score matching objective. Its relationship to the
present work will be discussed in detail in Section 5.
Denoising Autoencoders (DAE) were proposed by Vincent et al. (2008) as a simple
and competitive alternative to the Contrastive-Divergence-trained Restricted Boltzmann
Machines (RBM) used by Hinton et al. (2006) for pretraining deep networks (Erhan
et al., 2010; Vincent et al., 2010). Previous studies have already pointed out connec-
tions between SM and Contrastive Divergence (Hyvärinen, 2007a; Sohl-Dickstein et al.,
2009), have connected SM to optimal denoising for Gaussian noise with infinitesimal
variance (Hyvärinen, 2008) and have shown that training Gaussian Binary RBM with
SM is equivalent to training a regular (non-denoising) autoencoder with an additional
regularization term (Swersky, 2010). The present study however is the first to recast
the training of a DAE as a form of regularized score matching. This connection yields
insights relevant to both research directions and suggests a novel parameter estimation
technique that has its roots in both DAE and SM.
We begin by a very brief presentation of the DAE architecture for continuous-valued
inputs in Section 2 and of the SM technique in Section 3. This allows us to introduce
our formalism and precise terminology. Then, in section 4, we connect the denoising
autoencoder objective to score matching. We conclude by a discussion on how our
findings advance our understanding of both approaches.
Notation
We are interested in techniques that learn the parameters θ of a model by minimiz-
ing some objective function J(θ). For uniformity of notation, all distributions will be
represented by their probability density functions (pdf) on Rd . The pdf for discrete
distributions will be expressed with Dirac-deltas δ.
1
Specifically score matching (Hyvärinen, 2005), minimum velocity learning (Movellan, 2008), and
certain forms of contrastive divergence (Hinton, 2002; Welling and Hinton, 2002) are all recast as mini-
mizing the Kullback-Leibler divergence between the data distribution and the distribution obtained after
running, for infinitesimal time, a dynamic that would transform it into the model distribution (Sohl-
Dickstein et al., 2009).
2
q0 (x) = n1 ni=1 δ(kx − x(i) k) Empirical pdf associated with Dn .
P
1 2
qσ (x̃|x) = (2π)d/21
σd
e− 2σ2 kx̃−xk Smoothing kernel or noise model: isotropic
Gaussian of variance σ 2 .
qσ (x̃, x) P= qσ (x̃|x)q0 (x) Joint pdf.
qσ (x̃) = n nt=1 qσ (x̃|x(t) ) Parzen density estimate based on Dn
1
2 Denoising Autoencoders
Denoising Autoencoders (DAEs) are a simple modification of classical autoencoder
neural networks that are trained, not to reconstruct their input, but rather to denoise an
artificially corrupted version of their input (Vincent et al., 2008, 2010). Whereas an
over-complete regular autoencoder can easily learn a useless identity mapping, a DAE
must extract more useful features in order to solve the much harder denoising problem.
DAEs have proven to be an empirically successful alternative to Restricted Boltzmann
Machines (RBM) for pre-training deep networks (Vincent et al., 2008, 2010; Erhan
et al., 2010). Denoising autoencoders have also been used in different contexts in the
earlier works of LeCun (1987); Gallinari et al. (1987); Seung (1998).
In this study, we will consider the denoising version of a simple classical autoen-
coder that uses a single sigmoidal hidden layer. Since data points originate from a con-
tinuous real valued distribution it is natural to use a linear decoder with a squared recon-
struction loss3 . We will be using tied weights whereby encoder and decoder share the
same linear transformation parameters. The considered corruption is additive isotropic
Gaussian noise. A detailed description of the architecture follows:
• A training input x ∈ Dn is first corrupted by additive Gaussian noise of covari-
ance σ 2 I yielding corrupted input x̃ = x + , ∼ N (0, σ 2 I). This corresponds to
2
Equivalence will be asserted when J2 = αJ1 + β with α > 0, β ∈ R. Indeed a gradient-based
optimization algorithm, when starting from some initial θ value, should land in the exact same minimum
whether optimizing J1 or J2 (this may however require learning rate adjustment to compensate for scaling
factor α).
3
as opposed to a linear+sigmoid decoder with a Bernoulli cross-entropy loss, which would be the
preferred choice for binary input.
3
1 2
conditional density qσ (x̃|x) = 1
(2π)d/2 σ d
e− 2σ2 kx̃−xk .
• The parameters θ = {W, b, c} are optimized so that the expected squared recon-
struction error kxr − xk2 is minimized, i.e. the objective function being mini-
mized by such a denoising autoencoder (DAE) is:
3 Score Matching
3.1 Explicit Score Matching (ESM)
Score Matching was introduced by Hyvärinen (2005) as a technique to learn the param-
eters θ of probability density models p(x; θ) with intractable partition function Z(θ),
where p can be written as
1
p(x; θ) = exp(−E(x; θ)).
Z(θ)
E is called the energy function. Following Hyvärinen (2005), we will call score the
gradient of the log density with respect to the data vector: ψ(x; θ) = ∂ log∂x p(x;θ)
. Beware
that this usage differs slightly from traditional statistics terminology where score usu-
ally refers to the derivative of the log likelihood with respect to parameters, whereas
here we are talking about a score with respect to the data. The core principle of score
matching (Hyvärinen, 2005) is to learn θ so that ψ(x; θ) = ∂ log∂x p(x;θ)
best matches the
∂ log q(x)
corresponding score of the true distribution, i.e. ∂x
. The corresponding objective
function to be minimized is the expected squared error between these two vectors, i.e.
"
2 #
1
ψ(x; θ) − ∂ log q(x)
JESM q (θ) = Eq(x)
.
2
∂x
4
3.2 Implicit Score Matching (ISM)
Hyvärinen (2005) instead proceeds by proving the following remarkable property:
"
2 # " d
#
1
ψ(x; θ) − ∂ log q(x)
1 2
X ∂ψ i (x; θ)
Eq(x)
= Eq(x) kψ(x; θ)k + +C1
2
∂x
2 i=1
∂xi
| {z } | {z }
JESM q (θ) JISM q (θ)
(2)
∂ log p(x;θ)
where ψi (x; θ) = ψ(x; θ)i = ∂xi
and C1 is a constant that does not depend
,
on θ. This yields an implicit score matching objective JISM q that no longer requires
having an explicit score target for q but is nevertheless equivalent to JESM q . Hyvärinen
(2005) formally shows that, provided q(x) and ψ(x; θ) satisfy some weak regularity
conditions4 , we have
What happens in the transition from JISM q to finite sample version JISM q0 is how-
ever not entirely clear. Concerns regarding the stability of the resulting criterion were
raised by Kingma and LeCun (2010), who propose instead to optimize a regularized
version of JISM q0 :
d 2
X ∂ψi (x(t) ; θ)
JISM reg (θ) = JISM q0 (θ) + λ , (6)
i=1
∂xi
5
4 Linking Score Matching to the Denoising Autoencoder
Objective
4.1 Matching the Score of a Non-Parametric Estimator
As previously stated, the possibility of matching the score ψ(x; θ) with an explicit tar-
get score for q obtained through non-parametric estimation was mentioned but not pur-
sued in Hyvärinen (2005). We now examine this possibility more closely. Explicitly
matching ψ(x; θ) with the score of Parzen windows density estimator qσ (x̃) yields the
following objective:
"
2 #
1
ψ(x̃; θ) − ∂ log q σ (x̃)
JESM qσ (θ) = Eqσ (x̃)
. (7)
2
∂ x̃
∂ log qσ (x̃)
2
For σ > 0, qσ is differentiable, decreases to 0 at infinity, and Eqσ (x̃)
∂ x̃
is finite. All regularity conditions are satisfied, so the same equivalence with ISM as in
Eq. 3 holds, i.e.
JESM qσ ^ JISM qσ . (8)
Note that this equivalence however breaks in the limit σ → 0, because qσ no longer
satisfies these regularity conditions, and JESM qσ can no longer be computed (whereas
JISM qσ remains well-behaved).
The underlying intuition is that following the gradient ψ of the log density at some
corrupted point x̃ should ideally move us towards the clean sample x. Note that with
the considered Gaussian kernel we have
∂ log qσ (x̃|x) 1
= 2 (x − x̃). (10)
∂ x̃ σ
Direction σ12 (x − x̃) clearly corresponds to moving from x̃ back towards clean sample
x, and we want ψ to match that as best it can.
Now this alternate objective, inspired by denoising autoencoders, is equivalent to
explicit score matching. Formally,
6
4.3 An Energy Function that Yields the Denoising Autoencoder Ob-
jective
Let us now choose for model p the form
1
p(x; θ) = exp(−E(x; θ))
Z(θ)
hc, xi − 12 kxk2 + dj=1
Ph
softplus (hWj , xi + bj )
E(x; W, b, c) = − . (12)
| {z } σ2
θ
We then have
∂ log p(x; θ)
ψi (x; θ) =
∂xi
∂E
= −
∂xi
dh
!
1 X ∂ (hWj , xi + bj )
= ci − xi + softplus0 (hWj , xi + bj )
σ2 j=1
∂xi
dh
!
1 X
= ci − xi + sigmoid (hWj , xi + bj ) Wji
σ2 j=1
1
= (ci − xi + hW·i , sigmoid(Wx + b)i) ,
σ2
which we can write as the single equation
1 T
ψ(x; θ) = W sigmoid(Wx + b) + c − x . (13)
σ2
Substituting Eq. 10 and Eq. 13 in the expression for JDSM qσ (Eq. 9) we get, for this
choice of Parzen kernel and density model,
"
2 #
1
ψ(x̃; θ) − ∂ log q σ (x̃|x)
JDSM qσ (θ) = Eqσ (x,x̃)
2
∂ x̃
"
2 #
1
1 1
WT sigmoid(Wx̃ + b) + c − x̃ − 2 (x − x̃)
= Eqσ (x,x̃)
2
2 σ
σ
1 h
T
2 i
= E q (x,x̃)
W sigmoid(Wx̃ + b) + c − x
2σ 4 σ
1
= JDAEσ (θ).
2σ 4
We have thus shown that
JDSM qσ ^ JDAEσ (14)
7
5 Discussion
Putting together equations 8, 11 and 14, we can write, for σ > 0,
8
data8 . This is easily obtained in the energy function by multiplying the sum of softplus
terms in Eq. 12 by α. We may even allow an arbitrary rescaling factor αj for each
hidden layer dimension independently by multiplying each softplus term by its own
rescaling parameter αj , which yields the following more flexible energy function:
dh
!
1 1 X
E(x; W, b, c, α, σm ) = − 2 hc, xi − kxk2 + αj softplus (hWj , xi + bj ) .
| {z } σm 2 j=1
θ
Here we have also included, as model parameter, a σm (where m stands for model)
distinct from the noise σ of the training objective9 .
Our qσ -based objectives JISM qσ , JESM qσ , or JDSM qσ can be used as alternatives to
the finite sample objective JISM q0 (Eq. 4) advocated in Hyvärinen (2005) for learning
unnormalized densities. Note that JISM q0 is a special case of JISM qσ obtained in the
limit of σ → 0. Also, since Kingma and LeCun (2010) showed that it may be preferable
to use a regularized criterion (that they derived form smoothed empirical distribution
qσ ), it is likely that our qσ -based criteria may, for σ > 0, yield better generalization
performance than the JISM q0 advocated in Hyvärinen (2005)10 . It seems that σ could
allow one to choose an optimal bias-variance tradeoff for the finite-sample estimation
of the true score matching gradient of interest ∇θ JESM q = ∇θ JISM q . While ∇θ JISM q0
is an unbiased estimator of it, ∇θ JISM qσ = ∇θ JESM qσ = ∇θ JDSM qσ will generally be
biased when σ > 0 but are also likely to have a lower variance.
Among the three equivalent score matching objectives based on qσ , objective JDSM qσ
appears particularly interesting as a novel alternative formulation. It was motivated by
both the SM principle and the DAE principle. From DAE it borrows the idea of learning
to denoise artificially corrupted samples, and from SM it borrows the idea of learning
a score function derived from an unnormalized density. JDSM qσ may prove simpler and
more efficient in practice than the mathematically equivalent JISM qσ , as it does not
require computing second derivatives.
Our result is also a significant advance for DAEs. First, we have defined a proper
energy function for the considered DAE through Eq. 12. This will enable many pre-
viously impossible or ill-defined operations on a trained DAE, for example deciding
which is the more likely among several inputs, or sampling from a trained DAE us-
ing Hybrid Monte-Carlo (Duane et al., 1987). Second, whereas using the same weight
matrix (“tied weights”) for the encoder and decoder is justified for RBMs, the encoder-
decoder framework does not constrain that choice. Previous work on DAEs (Vincent
et al., 2008; Erhan et al., 2010; Vincent et al., 2010) explored both options, often find-
ing tied weights to yield better empirical results. Within the SM framework presented
here, using tied weights between encoder and decoder now has a proper justification,
8
If for example one multiplies the input values by 100, one can obtain the same hidden representation
as before by dividing W by 100. But because of the tied weights this means that the reconstruction would
also be divided by 100 (i.e. there is no equivalent reparametrization), unless it can be compensated by an
additional scaling of the reconstruction by a parameter α.
9
We would however have to set σm = σ to recover a recognizable denoising autoencoder objective.
10
It is also noteworthy that the experimental results of Vincent et al. (2008, 2010) on DAE showed that
the best models, judged by their ability to extract useful features, were obtained for non negligible values
of the noise parameters. Moreover this way of controlling the model’s capacity worked much better than
either reducing the hidden layer size or than traditional weight decay.
9
since it follows naturally from differentiating the energy. Third, this framework opens
the door to new variants that would naturally fall out from other choices of the energy
function.
Acknowledgements
We would like to thank Yoshua Bengio, Olivier Delalleau and the other members of
the Lisa Lab who provided timely feedback, as well as two anonymous referees whose
thoughtful comments and suggestions helped improve the manuscript. This research
was supported by NSERC, MITACS and FQRNT.
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11
Appendix
Proof that JESM qσ ^ JDSM qσ (11)
The explicit score matching criterion using the Parzen density estimator is defined in
Eq. 7 as
"
2 #
1
ψ(x̃; θ) − ∂ log q σ (x̃)
JESM qσ (θ) = Eqσ (x̃)
2
∂ x̃
12
We also have defined in Eq. 9,
"
2 #
1
ψ(x̃; θ) − ∂ log q σ (x̃|x)
JDSM qσ (θ) = Eqσ (x,x̃)
,
2
∂ x̃
1 2
JDSM qσ (θ) = Eqσ (x̃) kψ(x̃; θ)k
2
∂ log qσ (x̃|x)
−Eqσ (x,x̃) ψ(x̃; θ), + C3 (18)
∂ x̃
2
∂ log q (x̃|x)
where C3 = Eqσ (x,x̃) 21
σ
is a constant that does not depend on θ.
∂ x̃
13